9691637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 11 13 13 14 14 15 16 16 17 13 17 12 8 9 18 7 9 23 9 12 15 10 11 12 19 20 21 22 14 15 16 24 25 17 26 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 7 -1 5 15 13 25 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9.5516 8.1667 3.732 3.732 5.4641 4.5981 6.3301 2.866 4.5981 2.866 2 3.732 8.0622 8.9757 7.1962 9.6448 9.1448 3.732 2.3291 1.69 1.4631 2.31 5.4641 9.1046 7.1962 10.2615 1.426 0.3045 1.81 -1.19 -1.19 0.31 -0.69 -0.69 -0.69 0.31 -1.19 0.81 -0.69 -1.0967 -1.19 -0.3536 0.5124 -1.81 0.62 -0.6531 -1.5 -1.7269 -1.81 -1.7032 -1.81 -0.4184 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 8 10 13 14 16 13 17 8 9 9 12 10 12 14 16 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A000401000000000000000000000000120000000200000000000000000018000001E04580000012808C1D004330182E20008AC0035737400930081200A144D88182000F88820A2A01910800000309802288B560000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2E)-2-[(5-bromo-2-thienyl)methylene]hydrazino]-6-methyl-1H-pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2E)-2-[(5-bromo-2-thiophenyl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>E</I>)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-6-methyl-1<I>H</I>-pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2E)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2E)-2-[(5-bromanylthiophen-2-yl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(N'E)-N'-[(5-bromo-2-thienyl)methylene]hydrazino]-6-methyl-1H-pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H9BrN4OS/c1-6-4-9(16)14-10(13-6)15-12-5-7-2-3-8(11)17-7/h2-5H,1H3,(H2,13,14,15,16)/b12-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FEGSLDKUUMSUKO-LFYBBSHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.96804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H9BrN4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)N=C(N1)NN=CC2=CC=C(S2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)N=C(N1)N/N=C/C2=CC=C(S2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.96804 17 0 0 0 1 1 0 0 1 -1